CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07003_p0 (6343)

Formula C₈H₁₀N₂OS

MW 182.24

InChIKey TUOXPJFCQDMQOX-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 1.3702

PSA 75.85

MR 52.9954

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.5574

PM7_Total_Energy_ev -1961.37566

PM7_Electronic_Energy_ev -10904.58894

PM7_Dipole_Debye 2.09045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 196.43

PM7_COSMO_Volue_cubic_ang 204.34

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.900484818067754

OPENEYE_Name (2~{S})-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

SMILES c1csc2c1OC(CN=C2N)C

Canonical_SMILES C[C@H]1CN=C(c2c(O1)ccs2)N

InChI 1/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/f/h9H2

InChI_3D 1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1

AuxInfo 1/1/N:8,1,2,6,7,3,4,5,10,9,11,12/F:m/rA:22cCCCCCCCCNNOSHHHHHHHHHH/rB:d1;s1;d3;s4;;s6;s7;d5s6;s5;s3s7;s2s4;s1;s2;s6;s6;s7;s8;s8;s8;s10;s10;/rC:3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;1.4131,-1.1217,0;;.4318,.9084,0;.4286,1.9084,0;.434,-.9043,0;1.6395,-2.0957,0;1.4123,1.1345,0;3.15,-.8066,0;3.315,1.2887,0;4.2428,-.0017,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;-.0714,1.9068,0;.427,2.4084,0;.9286,1.91,0;2.1179,-2.2412,0;1.2744,-2.4373,0;

Duplicates DB07003_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07003_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07003_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07003_p0.sdf

Formula	C₈H₁₀N₂OS
MW	182.24
InChIKey	TUOXPJFCQDMQOX-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	1.3702
PSA	75.85
MR	52.9954
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.5574
PM7_Total_Energy_ev	-1961.37566
PM7_Electronic_Energy_ev	-10904.58894
PM7_Dipole_Debye	2.09045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	196.43
PM7_COSMO_Volue_cubic_ang	204.34
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.900484818067754
OPENEYE_Name	(2~{S})-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
SMILES	c1csc2c1OC(CN=C2N)C
Canonical_SMILES	C[C@H]1CN=C(c2c(O1)ccs2)N
InChI	1/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/f/h9H2
InChI_3D	1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1
AuxInfo	1/1/N:8,1,2,6,7,3,4,5,10,9,11,12/F:m/rA:22cCCCCCCCCNNOSHHHHHHHHHH/rB:d1;s1;d3;s4;;s6;s7;d5s6;s5;s3s7;s2s4;s1;s2;s6;s6;s7;s8;s8;s8;s10;s10;/rC:3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;2.1989,-.4923,0;1.4131,-1.1217,0;;.4318,.9084,0;.4286,1.9084,0;.434,-.9043,0;1.6395,-2.0957,0;1.4123,1.1345,0;3.15,-.8066,0;3.315,1.2887,0;4.2428,-.0017,0;-.3907,-.3121,0;-.3918,.3106,0;-.0561,1.0176,0;-.0714,1.9068,0;.427,2.4084,0;.9286,1.91,0;2.1179,-2.2412,0;1.2744,-2.4373,0;
Duplicates	DB07003_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07003_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07003_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07003_p0.sdf